# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7700-r-300k
_audit_block_doi                 10.5517/ccdc.csd.cc2dpnd5
_database_code_depnum_ccdc_archive 'CCDC 2225347'
loop_
_audit_author_name
_audit_author_address
'Kang huimin'
;tianjin university
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;
_audit_creation_date             2022-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, Br, 3(C8 H11 Br N)'
_chemical_formula_sum            'C24 H33 Br8 Mn N3'
_chemical_formula_weight         1057.75
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.22980(10)
_cell_length_b                   8.03370(10)
_cell_length_c                   15.9969(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.3710(10)
_cell_angle_gamma                90
_cell_volume                     1823.41(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17737
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      75.6630
_cell_measurement_theta_min      3.0900
_shelx_estimated_absorpt_T_max   0.349
_shelx_estimated_absorpt_T_min   0.224
_exptl_absorpt_coefficient_mu    13.348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.69a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1006
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21615
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.715
_diffrn_reflns_theta_min         2.770
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  -5.00   0.50    0.05    --  -52.00  34.00  69.00   52
  2  ω    -38.00  30.00   0.50    0.05    --  -52.00  30.00 150.00  136
  3  ω    -24.00   1.00   0.50    0.05    --  -39.45  34.00  69.00   50
  4  ω    -95.00 -23.00   0.50    0.05    --  -39.45 125.00-180.00  144
  5  ω    -27.00  29.00   0.50    0.05    --  -52.00  15.00-150.00  112
  6  ω     28.00 119.00   0.50    0.05    --   39.45  34.00  69.00  182
  7  ω     54.00  80.00   0.50    0.05    --   39.45  57.00 150.00   52
  8  ω     14.00  51.00   0.50    0.05    --   39.45  57.00 150.00   74
  9  ω     77.00 103.00   0.50    0.05    --  111.82  77.00 150.00   52
 10  ω    112.00 161.00   0.50    0.05    --  111.82  77.00 150.00   98
 11  ω    120.00 158.00   0.50    0.05    --  111.82  77.00  90.00   76
 12  ω    121.00 146.00   0.50    0.05    --  111.82  77.00 120.00   50
 13  ω     78.00 104.00   0.50    0.05    --  111.82  77.00 120.00   52
 14  ω     77.00 102.00   0.50    0.05    --  111.82  77.00  90.00   50
 15  ω    119.00 173.00   0.50    0.05    --  111.82  76.00  97.75  108
 16  ω    146.00 174.00   0.50    0.05    --  111.82  77.00-150.00   56
 17  ω    116.00 172.00   0.50    0.05    --  111.82  77.00-180.00  112
 18  ω     77.00 102.00   0.50    0.05    --  111.82  77.00-180.00   50
 19  ω     77.00 113.00   0.50    0.05    --  111.82  77.00-150.00   72
 20  ω     83.00 128.00   0.50    0.05    --  111.82  61.00-180.00   90
 21  ω     83.00 115.00   0.50    0.05    --  111.82  61.00-150.00   64
 22  ω    139.00 164.00   0.50    0.05    --  111.82  61.00   0.00   50
 23  ω     95.00 129.00   0.50    0.05    --  111.82  61.00   0.00   68
 24  ω     79.00 105.00   0.50    0.05    --  111.82  76.00  97.75   52
 25  ω     85.00 110.00   0.50    0.05    --  111.82  61.00 120.00   50
 26  ω     83.00 108.00   0.50    0.05    --  111.82  61.00 150.00   50
 27  ω    114.00 158.00   0.50    0.05    --  111.82  61.00 150.00   88
 28  ω    150.00 175.00   0.50    0.05    --  111.82  61.00 120.00   50
 29  ω     83.00 114.00   0.50    0.05    --  111.82  45.00 120.00   62
 30  ω    138.00 163.00   0.50    0.05    --  111.82  45.00-120.00   50
 31  ω     83.00 109.00   0.50    0.05    --  111.82  45.00-180.00   52
 32  ω     83.00 108.00   0.50    0.05    --  111.82  45.00-150.00   50
 33  ω     84.00 124.00   0.50    0.05    --  111.82  45.00-120.00   80
 34  ω     85.00 111.00   0.50    0.05    --  111.82  30.00-120.00   52
 35  ω     71.00  97.00   0.50    0.05    --  111.82  27.00-156.96   52
 36  ω     80.00 175.00   0.50    0.05    --  111.82  34.00  69.00  190
 37  ω     84.00 110.00   0.50    0.05    --  111.82  45.00 150.00   52
 38  ω     76.00 104.00   0.50    0.05    --  111.82  30.00 150.00   56
 39  ω     41.00  85.00   0.50    0.05    --  111.82 -77.00 150.00   88
 40  ω     45.00  70.00   0.50    0.05    --  111.82 -77.00  60.00   50
 41  ω     76.00 101.00   0.50    0.05    --  111.82 -77.00  60.00   50
 42  ω     40.00  68.00   0.50    0.05    --  111.82 -61.00 150.00   56
 43  ω     50.00 102.00   0.50    0.05    --  111.82 -77.00 -30.00  104
 44  ω     60.00  98.00   0.50    0.05    --  111.82 -77.00 -60.00   76
 45  ω     42.00  67.00   0.50    0.05    --  111.82 -61.00 -90.00   50
 46  ω     38.00  67.00   0.50    0.05    --  111.82 -61.00-120.00   58
 47  ω     38.00  96.00   0.50    0.05    --  111.82 -77.00-150.00  116
 48  ω    -25.00  28.00   0.50    0.05    --   39.45 -34.00 -88.00  106
 49  ω     37.00  63.00   0.50    0.05    --  111.82-111.00  60.00   52
 50  ω     66.00  96.00   0.50    0.05    --  111.82-111.00  60.00   60
 51  ω     50.00  75.00   0.50    0.05    --  111.82-111.00 -90.00   50
 52  ω     32.00  57.00   0.50    0.05    --  111.82 -94.00 -90.00   50
 53  ω     33.00  97.00   0.50    0.05    --  111.82 -94.00 -60.00  128
 54  ω     64.00  90.00   0.50    0.05    --  111.82 -94.00 -90.00   52
 55  ω     36.00  71.00   0.50    0.05    --  111.82-111.00-180.00   70
 56  ω     82.00 108.00   0.50    0.05    --  111.82-111.00-180.00   52
 57  ω    -61.00 -24.00   0.50    0.05    --  -52.00 -61.00 120.00   74
 58  ω    -52.00 -26.00   0.50    0.05    --  -52.00 -34.00 -88.00   52
 59  ω   -125.00 -22.00   0.50    0.05    --  -52.00 -45.00-150.00  206
 60  ω   -125.00 -23.00   0.50    0.05    --  -52.00 -61.00-180.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0978508000
_diffrn_orient_matrix_UB_12      0.0831047000
_diffrn_orient_matrix_UB_13      -0.0077473000
_diffrn_orient_matrix_UB_21      -0.0010321000
_diffrn_orient_matrix_UB_22      -0.0090238000
_diffrn_orient_matrix_UB_23      -0.0962620000
_diffrn_orient_matrix_UB_31      -0.0470474000
_diffrn_orient_matrix_UB_32      -0.1725847000
_diffrn_orient_matrix_UB_33      0.0013078000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.911
_reflns_number_gt                6870
_reflns_number_total             7227
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.025(11)
_refine_ls_extinction_coef       0.0035(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         7227
_refine_ls_number_restraints     673
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²+1.8608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.975(11)
 0.025(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C9-C10A = C9-C10
 1.54 with sigma of 0.01
 C18-C17 = C18A-C17
 1.54 with sigma of 0.01
 C9-C11 = C9-C11A
 1.5 with sigma of 0.01
 C19A-C17 = C19-C17
 1.5 with sigma of 0.01
 C19-C18 \\sim C19A-C18A
 with sigma of 0.02
 Br7-C14 \\sim Br7A-C14A
 with sigma of 0.02
 Br8A-C22A \\sim Br8-C22
 with sigma of 0.02
 C20A-C17 \\sim C24A-C17
 with sigma of 0.02
 Br8A-C21A \\sim Br8A-C23A
 with sigma of 0.02
4. Restrained planarity
 Br8A, C19A, C20A, C21A, C22A, C23A, C24A, C17
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Br8 \\sim C22 \\sim C23 \\sim C21 \\sim C24 \\sim C20 \\sim C19 \\sim C18 \\sim
C19A \\sim C18A \\sim C20A \\sim C24A \\sim C21A \\sim C23A \\sim C22A \\sim
Br8A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Br7 \\sim C14 \\sim C13 \\sim C15 \\sim C12 \\sim C16 \\sim C11 \\sim C10 \\sim
C11A \\sim C10A \\sim C12A \\sim C16A \\sim C13A \\sim C15A \\sim C14A \\sim
Br7A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
6. Rigid body (RIGU) restrains
 C15, C13, C12, C16, C14, C11, Br7, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C20A, C22A, C23A, C19A, C21A, C24A, Br8A, C17, C18A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C16A, C14A, C13A, C11A, C15A, C12A, Br7A, C9, C10A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C22, C20, C19, C23, C21, C24, C18, Br8, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
7. Others
 Sof(H9B)=Sof(Br7A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C10A)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(Br7)=Sof(H9A)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(C12)=
 Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=FVAR(1)
 Sof(H17A)=Sof(Br8A)=Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=
 Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C18A)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=1-FVAR(2)
 Sof(Br8)=Sof(H17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(C20)=
 Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=FVAR(2)
8.a Riding coordinates:
 C18A(H18D,H18E,H18F)
8.b Ternary CH refined with riding coordinates:
 C1(H1), C9(H9A), C9(H9B), C17(H17), C17(H17A)
8.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15), C16(H16),
 C20(H20), C21(H21), C23(H23), C24(H24), C12A(H12A), C13A(H13A), C15A(H15A),
 C16A(H16A), C20A(H20A), C21A(H21A), C23A(H23A), C24A(H24A)
8.d Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8), C11(C12,C13,C14,C15,C16), C19(C20,C21,C22,C23,C24),
 C11A(C12A,C13A,C14A,C15A,C16A), C19A(C20A,C21A,C22A,C23A,C24A)
8.e Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C2(H2D,H2E,H2F), N2(H2A,H2B,H2C), C10(H10A,H10B,H10C),
 N3(H3A,H3B,H3C), C18(H18A,H18B,H18C), C10A(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.84241(5) 0.47363(11) 0.35582(5) 0.0460(2) Uani 1 1 d . . . . .
Br2 Br 0.99914(6) 0.46457(14) 0.58237(6) 0.0567(3) Uani 1 1 d . . . . .
Br3 Br 0.77225(5) 0.14816(10) 0.52866(6) 0.0481(2) Uani 1 1 d . . . . .
Br4 Br 0.73325(6) 0.66251(12) 0.55408(6) 0.0513(2) Uani 1 1 d . . . . .
Mn1 Mn 0.83796(7) 0.43499(15) 0.51173(7) 0.0350(3) Uani 1 1 d . . . . .
Br5 Br 0.47811(6) 0.41281(11) 0.62293(5) 0.0476(2) Uani 1 1 d . . . . .
Br6 Br 0.01961(15) -0.1612(2) 0.03849(10) 0.1062(6) Uani 1 1 d . . . . .
N1 N 0.0715(5) 0.3833(9) 0.3717(4) 0.0450(15) Uani 1 1 d . . . . .
H1A H 0.009829 0.403647 0.365881 0.054 Uiso 1 1 calc R U . . .
H1B H 0.098801 0.452406 0.409692 0.054 Uiso 1 1 calc R U . . .
H1C H 0.081107 0.278685 0.388579 0.054 Uiso 1 1 calc R U . . .
C1 C 0.1131(5) 0.4089(12) 0.2890(5) 0.0468(18) Uani 1 1 d . . . . .
H1 H 0.181858 0.410328 0.299788 0.056 Uiso 1 1 calc R U . . .
C2 C 0.0837(9) 0.5763(16) 0.2532(8) 0.073(3) Uani 1 1 d . . . . .
H2D H 0.016141 0.582578 0.246943 0.110 Uiso 1 1 calc R U . . .
H2E H 0.108409 0.590124 0.199420 0.110 Uiso 1 1 calc R U . . .
H2F H 0.107750 0.662688 0.290345 0.110 Uiso 1 1 calc R U . . .
C3 C 0.0880(4) 0.2627(8) 0.2315(4) 0.0452(18) Uani 1 1 d G . . . .
C4 C -0.0038(3) 0.2416(8) 0.1968(4) 0.056(2) Uani 1 1 d G . . . .
H4 H -0.051052 0.313773 0.211185 0.067 Uiso 1 1 calc R U . . .
C5 C -0.0250(4) 0.1127(9) 0.1405(4) 0.064(3) Uani 1 1 d G . . . .
H5 H -0.086371 0.098646 0.117251 0.077 Uiso 1 1 calc R U . . .
C6 C 0.0457(5) 0.0049(8) 0.1189(4) 0.063(3) Uani 1 1 d G . . . .
C7 C 0.1374(5) 0.0260(10) 0.1536(5) 0.092(4) Uani 1 1 d G . . . .
H7 H 0.184687 -0.046148 0.139173 0.110 Uiso 1 1 calc R U . . .
C8 C 0.1586(3) 0.1549(10) 0.2099(5) 0.076(3) Uani 1 1 d G . . . .
H8 H 0.220008 0.168979 0.233108 0.091 Uiso 1 1 calc R U . . .
Br7 Br 0.3901(11) -0.1179(11) 0.9906(4) 0.168(3) Uani 0.614(17) 1 d D U P A 1
N2 N 0.2465(5) 0.3698(11) 0.6463(4) 0.0518(18) Uani 1 1 d . . . . .
H2A H 0.307361 0.386407 0.639660 0.062 Uiso 1 1 calc R U . . .
H2B H 0.211837 0.432966 0.610177 0.062 Uiso 1 1 calc R U . . .
H2C H 0.232434 0.263145 0.637010 0.062 Uiso 1 1 calc R U . . .
C9 C 0.2263(6) 0.4151(10) 0.7341(5) 0.053(2) Uani 1 1 d D . . . .
H9A H 0.157668 0.420770 0.735467 0.064 Uiso 0.614(17) 1 calc R U P A 1
H9B H 0.158336 0.429959 0.737272 0.064 Uiso 0.386(17) 1 calc R U P A 2
C10 C 0.266(4) 0.585(4) 0.763(2) 0.058(7) Uani 0.614(17) 1 d D U P A 1
H10A H 0.333466 0.582442 0.765029 0.087 Uiso 0.614(17) 1 calc R U P A 1
H10B H 0.246627 0.608932 0.818255 0.087 Uiso 0.614(17) 1 calc R U P A 1
H10C H 0.242340 0.669678 0.724913 0.087 Uiso 0.614(17) 1 calc R U P A 1
C11 C 0.2621(11) 0.2757(17) 0.7970(9) 0.054(3) Uani 0.614(17) 1 d DG U P A 1
C12 C 0.3593(11) 0.2570(17) 0.8086(9) 0.062(3) Uani 0.614(17) 1 d G U P A 1
H12 H 0.398596 0.323823 0.779010 0.074 Uiso 0.614(17) 1 calc R U P A 1
C13 C 0.3979(9) 0.138(2) 0.8644(9) 0.072(3) Uani 0.614(17) 1 d G U P A 1
H13 H 0.462929 0.125779 0.872170 0.086 Uiso 0.614(17) 1 calc R U P A 1
C14 C 0.3392(12) 0.0384(16) 0.9086(8) 0.078(3) Uani 0.614(17) 1 d DG U P A 1
C15 C 0.2420(12) 0.0572(18) 0.8971(9) 0.072(3) Uani 0.614(17) 1 d G U P A 1
H15 H 0.202707 -0.009676 0.926648 0.086 Uiso 0.614(17) 1 calc R U P A 1
C16 C 0.2034(9) 0.176(2) 0.8412(10) 0.062(3) Uani 0.614(17) 1 d G U P A 1
H16 H 0.138372 0.188366 0.833488 0.074 Uiso 0.614(17) 1 calc R U P A 1
Br8 Br 0.2711(2) 0.4348(4) 0.01955(12) 0.1697(14) Uani 0.980(4) 1 d D U P B 1
N3 N 0.4450(5) 0.5362(11) 0.4289(5) 0.0537(19) Uani 1 1 d . . . . .
H3A H 0.467494 0.633440 0.412755 0.064 Uiso 1 1 calc R U . . .
H3B H 0.467789 0.514257 0.481124 0.064 Uiso 1 1 calc R U . . .
H3C H 0.382360 0.541111 0.427050 0.064 Uiso 1 1 calc R U . . .
C17 C 0.4738(5) 0.4028(10) 0.3721(5) 0.0420(16) Uani 1 1 d D . . . .
H17 H 0.455122 0.295591 0.394970 0.050 Uiso 0.980(4) 1 calc R U P B 1
H17A H 0.451911 0.307400 0.403532 0.050 Uiso 0.020(4) 1 calc R U P B 2
C18 C 0.5807(6) 0.4059(15) 0.3729(8) 0.064(3) Uani 0.980(4) 1 d D U P B 1
H18A H 0.600346 0.508597 0.348931 0.096 Uiso 0.980(4) 1 calc R U P B 1
H18B H 0.601539 0.314198 0.340561 0.096 Uiso 0.980(4) 1 calc R U P B 1
H18C H 0.607585 0.396985 0.429551 0.096 Uiso 0.980(4) 1 calc R U P B 1
C19 C 0.4254(4) 0.4210(8) 0.2858(3) 0.0485(17) Uani 0.980(4) 1 d DG U P B 1
C20 C 0.3801(5) 0.5657(7) 0.2573(4) 0.056(2) Uani 0.980(4) 1 d G U P B 1
H20 H 0.379200 0.658339 0.292145 0.067 Uiso 0.980(4) 1 calc R U P B 1
C21 C 0.3360(5) 0.5721(8) 0.1768(4) 0.072(3) Uani 0.980(4) 1 d G U P B 1
H21 H 0.305681 0.668959 0.157729 0.086 Uiso 0.980(4) 1 calc R U P B 1
C22 C 0.3373(6) 0.4337(10) 0.1247(3) 0.078(3) Uani 0.980(4) 1 d DG U P B 1
C23 C 0.3827(6) 0.2889(8) 0.1532(4) 0.077(3) Uani 0.980(4) 1 d G U P B 1
H23 H 0.383576 0.196331 0.118421 0.093 Uiso 0.980(4) 1 calc R U P B 1
C24 C 0.4267(5) 0.2826(7) 0.2338(4) 0.066(2) Uani 0.980(4) 1 d G U P B 1
H24 H 0.457095 0.185708 0.252837 0.080 Uiso 0.980(4) 1 calc R U P B 1
Br7A Br 0.3244(13) -0.1494(10) 0.9712(6) 0.134(4) Uani 0.386(17) 1 d D U P A 2
C11A C 0.2603(19) 0.287(3) 0.7916(16) 0.055(3) Uani 0.386(17) 1 d DG U P A 2
C12A C 0.3490(16) 0.214(3) 0.8015(15) 0.060(3) Uani 0.386(17) 1 d G U P A 2
H12A H 0.397886 0.255275 0.772112 0.072 Uiso 0.386(17) 1 calc R U P A 2
C13A C 0.3645(16) 0.079(3) 0.8552(14) 0.069(3) Uani 0.386(17) 1 d G U P A 2
H13A H 0.423877 0.030194 0.861762 0.082 Uiso 0.386(17) 1 calc R U P A 2
C14A C 0.291(2) 0.017(2) 0.8991(13) 0.070(3) Uani 0.386(17) 1 d DG U P A 2
C15A C 0.2028(16) 0.091(3) 0.8892(15) 0.067(4) Uani 0.386(17) 1 d G U P A 2
H15A H 0.153852 0.049288 0.918608 0.080 Uiso 0.386(17) 1 calc R U P A 2
C16A C 0.1872(15) 0.225(3) 0.8355(17) 0.059(3) Uani 0.386(17) 1 d G U P A 2
H16A H 0.127859 0.274369 0.828958 0.071 Uiso 0.386(17) 1 calc R U P A 2
C10A C 0.276(6) 0.585(6) 0.742(4) 0.057(9) Uani 0.386(17) 1 d D U P A 2
H10D H 0.314853 0.599799 0.696039 0.085 Uiso 0.386(17) 1 calc R U P A 2
H10E H 0.315017 0.589018 0.793899 0.085 Uiso 0.386(17) 1 calc R U P A 2
H10F H 0.229976 0.672025 0.741479 0.085 Uiso 0.386(17) 1 calc R U P A 2
Br8A Br 0.225(8) 0.289(14) 0.045(5) 0.126(11) Uani 0.020(4) 1 d D U P B 2
C19A C 0.413(2) 0.375(4) 0.2923(15) 0.059(4) Uani 0.020(4) 1 d DG U P B 2
C20A C 0.374(16) 0.510(6) 0.248(9) 0.062(4) Uani 0.020(4) 1 d DG U P B 2
H20A H 0.385647 0.617945 0.267403 0.074 Uiso 0.020(4) 1 calc R U P B 2
C21A C 0.318(16) 0.485(9) 0.174(9) 0.070(4) Uani 0.020(4) 1 d DG U P B 2
H21A H 0.291944 0.574939 0.144177 0.084 Uiso 0.020(4) 1 calc R U P B 2
C22A C 0.301(6) 0.324(10) 0.145(3) 0.077(4) Uani 0.020(4) 1 d DG U P B 2
C23A C 0.340(16) 0.189(8) 0.189(9) 0.072(5) Uani 0.020(4) 1 d DG U P B 2
H23A H 0.328418 0.081006 0.169482 0.086 Uiso 0.020(4) 1 calc R U P B 2
C24A C 0.396(16) 0.214(6) 0.263(9) 0.065(4) Uani 0.020(4) 1 d DG U P B 2
H24A H 0.422122 0.124009 0.292708 0.078 Uiso 0.020(4) 1 calc R U P B 2
C18A C 0.576(12) 0.34(8) 0.365(15) 0.063(15) Uani 0.020(4) 1 d D U P B 2
H18D H 0.578034 0.225651 0.357425 0.094 Uiso 0.020(4) 1 d R U P B 2
H18E H 0.613544 0.374361 0.414925 0.094 Uiso 0.020(4) 1 d R U P B 2
H18F H 0.599974 0.398191 0.317475 0.094 Uiso 0.020(4) 1 d R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mn1 2.5189(15) . ?
Br2 Mn1 2.4898(13) . ?
Br3 Mn1 2.5093(14) . ?
Br4 Mn1 2.4848(14) . ?
Br6 C6 1.871(5) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.505(11) . ?
C1 H1 0.9800 . ?
C1 C2 1.508(15) . ?
C1 C3 1.518(11) . ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
C2 H2F 0.9600 . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 H8 0.9300 . ?
Br7 C14 1.917(8) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C9 1.500(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C10 1.535(13) . ?
C9 C11 1.565(10) . ?
C9 C11A 1.439(11) . ?
C9 C10A 1.539(14) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
Br8 C22 1.865(4) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N3 C17 1.484(11) . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 C18 1.520(9) . ?
C17 C19 1.501(7) . ?
C17 C19A 1.502(14) . ?
C17 C18A 1.540(14) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
Br7A C14A 1.807(11) . ?
C11A C12A 1.3900 . ?
C11A C16A 1.3900 . ?
C12A H12A 0.9300 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9300 . ?
C13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9300 . ?
C15A C16A 1.3900 . ?
C16A H16A 0.9300 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
Br8A C22A 1.87(3) . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A H20A 0.9300 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A C22A 1.3900 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9300 . ?
C23A C24A 1.3900 . ?
C24A H24A 0.9300 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9601 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Mn1 Br1 110.23(5) . . ?
Br2 Mn1 Br3 112.12(5) . . ?
Br3 Mn1 Br1 104.94(5) . . ?
Br4 Mn1 Br1 103.90(5) . . ?
Br4 Mn1 Br2 110.91(5) . . ?
Br4 Mn1 Br3 114.20(5) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
N1 C1 H1 107.5 . . ?
N1 C1 C2 109.8(8) . . ?
N1 C1 C3 109.7(7) . . ?
C2 C1 H1 107.5 . . ?
C2 C1 C3 114.4(8) . . ?
C3 C1 H1 107.5 . . ?
C1 C2 H2D 109.5 . . ?
C1 C2 H2E 109.5 . . ?
C1 C2 H2F 109.5 . . ?
H2D C2 H2E 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
C4 C3 C1 120.5(5) . . ?
C4 C3 C8 120.0 . . ?
C8 C3 C1 119.4(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 Br6 120.4(4) . . ?
C5 C6 C7 120.0 . . ?
C7 C6 Br6 119.5(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C9 N2 H2A 109.5 . . ?
C9 N2 H2B 109.5 . . ?
C9 N2 H2C 109.5 . . ?
N2 C9 H9A 107.2 . . ?
N2 C9 H9B 109.8 . . ?
N2 C9 C10 114.1(13) . . ?
N2 C9 C11 110.6(9) . . ?
N2 C9 C10A 100.0(19) . . ?
C10 C9 H9A 107.2 . . ?
C10 C9 C11 110(2) . . ?
C11 C9 H9A 107.2 . . ?
C11A C9 N2 110.3(14) . . ?
C11A C9 H9B 109.8 . . ?
C11A C9 C10A 117(4) . . ?
C10A C9 H9B 109.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 115.8(10) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 C9 124.2(10) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 Br7 121.1(8) . . ?
C15 C14 Br7 118.8(8) . . ?
C15 C14 C13 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C17 N3 H3A 109.5 . . ?
C17 N3 H3B 109.5 . . ?
C17 N3 H3C 109.5 . . ?
N3 C17 H17 108.1 . . ?
N3 C17 H17A 97.9 . . ?
N3 C17 C18 107.8(7) . . ?
N3 C17 C19 111.4(6) . . ?
N3 C17 C19A 117.4(15) . . ?
N3 C17 C18A 125(10) . . ?
C18 C17 H17 108.1 . . ?
C19 C17 H17 108.1 . . ?
C19 C17 C18 113.2(7) . . ?
C19A C17 H17A 97.9 . . ?
C19A C17 C18A 112(2) . . ?
C18A C17 H17A 97.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C17 123.5(5) . . ?
C20 C19 C24 120.0 . . ?
C24 C19 C17 116.5(5) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 Br8 120.5(4) . . ?
C21 C22 C23 120.0 . . ?
C23 C22 Br8 119.3(4) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C12A C11A C9 129.2(18) . . ?
C12A C11A C16A 120.0 . . ?
C16A C11A C9 110.5(18) . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A Br7A 114.8(13) . . ?
C15A C14A Br7A 125.1(13) . . ?
C15A C14A C13A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C11A C16A H16A 120.0 . . ?
C15A C16A C11A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C9 C10A H10D 109.5 . . ?
C9 C10A H10E 109.5 . . ?
C9 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C20A C19A C17 120.1(11) . . ?
C20A C19A C24A 120.0 . . ?
C24A C19A C17 119.9(11) . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A Br8A 120.1(10) . . ?
C21A C22A C23A 120.0 . . ?
C23A C22A Br8A 119.9(10) . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C19A C24A H24A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C17 C18A H18D 110.6 . . ?
C17 C18A H18E 109.3 . . ?
C17 C18A H18F 108.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Br1 0.89 2.44 3.330(7) 176.5 1_455 yes
N1 H1B Br3 0.89 2.56 3.387(7) 155.6 2_656 yes
N1 H1C Br4 0.89 2.88 3.431(7) 121.2 2_646 yes
N2 H2A Br5 0.89 2.47 3.362(8) 176.2 . yes
N2 H2B Br3 0.89 2.84 3.577(8) 141.5 2_656 yes
N2 H2C Br1 0.89 2.56 3.424(8) 162.7 2_646 yes
N3 H3A Br5 0.89 2.46 3.343(9) 175.1 2_656 yes
N3 H3B Br5 0.89 2.40 3.258(7) 160.7 . yes
N3 H3C Br3 0.89 2.51 3.338(7) 154.3 2_656 yes
C24A H24A Br5 0.93 2.53 3.45(6) 168.8 2_646 yes
C18A H18D Br5 0.96 2.66 3.6(7) 155.2 2_646 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br6 C6 C7 C8 176.4(5) . . . . ?
N1 C1 C3 C4 71.5(8) . . . . ?
N1 C1 C3 C8 -112.1(6) . . . . ?
C1 C3 C4 C5 176.4(7) . . . . ?
C1 C3 C8 C7 -176.4(6) . . . . ?
C2 C1 C3 C4 -52.4(9) . . . . ?
C2 C1 C3 C8 124.0(8) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C4 C5 C6 Br6 -176.4(5) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
Br7 C14 C15 C16 176.6(12) . . . . ?
N2 C9 C11 C12 68.1(12) . . . . ?
N2 C9 C11 C16 -113.1(11) . . . . ?
N2 C9 C11A C12A 51(2) . . . . ?
N2 C9 C11A C16A -122.3(13) . . . . ?
C9 C11 C12 C13 178.9(14) . . . . ?
C9 C11 C16 C15 -178.8(15) . . . . ?
C9 C11A C12A C13A -173(3) . . . . ?
C9 C11A C16A C15A 174(2) . . . . ?
C10 C9 C11 C12 -59(2) . . . . ?
C10 C9 C11 C16 120(2) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C13 C14 Br7 -176.5(13) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
Br8 C22 C23 C24 -175.5(6) . . . . ?
N3 C17 C19 C20 15.7(8) . . . . ?
N3 C17 C19 C24 -163.6(6) . . . . ?
N3 C17 C19A C20A 39(13) . . . . ?
N3 C17 C19A C24A -141(13) . . . . ?
C17 C19 C20 C21 -179.3(6) . . . . ?
C17 C19 C24 C23 179.3(6) . . . . ?
C17 C19A C20A C21A -179.9(12) . . . . ?
C17 C19A C24A C23A 179.9(12) . . . . ?
C18 C17 C19 C20 -106.0(8) . . . . ?
C18 C17 C19 C24 74.7(8) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C20 C21 C22 Br8 175.4(6) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
Br7A C14A C15A C16A 176(2) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C11A C16A C15A 0.0 . . . . ?
C12A C13A C14A Br7A -176.3(19) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C11A 0.0 . . . . ?
C16A C11A C12A C13A 0.0 . . . . ?
C10A C9 C11A C12A -62(4) . . . . ?
C10A C9 C11A C16A 125(3) . . . . ?
Br8A C22A C23A C24A -179.9(9) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
C20A C21A C22A Br8A 179.9(9) . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C19A 0.0 . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
C18A C17 C19A C20A -116(31) . . . . ?
C18A C17 C19A C24A 64(31) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.293
_oxdiff_exptl_absorpt_empirical_full_min 0.600
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.975(11)
2 0.025(11)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7700-r-363k
_audit_block_doi                 10.5517/ccdc.csd.cc2dpnf6
_database_code_depnum_ccdc_archive 'CCDC 2225348'
loop_
_audit_author_name
_audit_author_address
'Kang huimin'
;tianjin university
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;
_audit_creation_date             2022-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, Br, 3(C8 H11 Br N)'
_chemical_formula_sum            'C24 H33 Br8 Mn N3'
_chemical_formula_weight         1057.75
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.3055(3)
_cell_length_b                   8.0469(2)
_cell_length_c                   16.0940(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.489(2)
_cell_angle_gamma                90
_cell_volume                     1846.98(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14997
_cell_measurement_temperature    362.95(11)
_cell_measurement_theta_max      75.2100
_cell_measurement_theta_min      2.7420
_shelx_estimated_absorpt_T_max   0.352
_shelx_estimated_absorpt_T_min   0.243
_exptl_absorpt_coefficient_mu    13.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.69a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1006
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21539
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.085
_diffrn_reflns_theta_min         2.754
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      362.95(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  15.00   0.50    0.05    --  -39.45  34.00  73.00   52
  2  ω    -42.00  -4.00   0.50    0.05    --  -52.00  34.00  73.00   76
  3  ω    -37.00   5.00   0.50    0.05    --  -52.00  30.00 -90.00   84
  4  ω    -25.00  31.00   0.50    0.05    --  -52.00  15.00-180.00  112
  5  ω    -85.00 -24.00   0.50    0.05    --  -39.45 125.00-180.00  122
  6  ω     12.00  44.00   0.50    0.05    --   39.45  57.00-180.00   64
  7  ω     53.00  79.00   0.50    0.05    --   39.45  57.00-180.00   52
  8  ω     10.00  64.00   0.50    0.05    --   39.45  34.00  73.00  108
  9  ω     69.00 114.00   0.50    0.05    --   39.45  34.00  73.00   90
 10  ω    140.00 174.00   0.50    0.05    --  111.82  77.00 120.00   68
 11  ω    122.00 165.00   0.50    0.05    --  111.82  77.00  90.00   86
 12  ω     77.00 102.00   0.50    0.05    --  111.82  77.00 120.00   50
 13  ω     77.00 103.00   0.50    0.05    --  111.82  77.00 150.00   52
 14  ω     85.00 110.00   0.50    0.05    --  111.82  77.00  90.00   50
 15  ω    128.00 171.00   0.50    0.05    --  111.82  77.00 150.00   86
 16  ω    135.00 167.00   0.50    0.05    --  111.82  77.00-150.00   64
 17  ω    121.00 174.00   0.50    0.05    --  111.82  77.00-180.00  106
 18  ω     77.00 102.00   0.50    0.05    --  111.82  77.00-180.00   50
 19  ω     78.00 104.00   0.50    0.05    --  111.82  77.00-150.00   52
 20  ω     84.00 110.00   0.50    0.05    --  111.82  61.00-150.00   52
 21  ω     83.00 109.00   0.50    0.05    --  111.82  61.00-180.00   52
 22  ω     83.00 109.00   0.50    0.05    --  111.82  61.00-120.00   52
 23  ω     84.00 110.00   0.50    0.05    --  111.82  45.00-180.00   52
 24  ω     86.00 124.00   0.50    0.05    --  111.82  61.00 -30.00   76
 25  ω    141.00 166.00   0.50    0.05    --  111.82  61.00 -30.00   50
 26  ω    116.00 171.00   0.50    0.05    --  111.82  45.00-150.00  110
 27  ω     84.00 110.00   0.50    0.05    --  111.82  45.00-150.00   52
 28  ω     84.00 127.00   0.50    0.05    --  111.82  45.00-120.00   86
 29  ω    150.00 175.00   0.50    0.05    --  111.82  45.00-120.00   50
 30  ω     84.00 110.00   0.50    0.05    --  111.82  61.00 120.00   52
 31  ω     83.00 150.00   0.50    0.05    --  111.82  61.00 150.00  134
 32  ω     83.00 125.00   0.50    0.05    --  111.82  45.00 150.00   84
 33  ω     83.00 108.00   0.50    0.05    --  111.82  45.00 120.00   50
 34  ω    120.00 175.00   0.50    0.05    --  111.82  30.00 150.00  110
 35  ω    131.00 175.00   0.50    0.05    --  111.82  34.00  73.00   88
 36  ω     83.00 109.00   0.50    0.05    --  111.82  30.00 150.00   52
 37  ω     86.00 119.00   0.50    0.05    --  111.82  34.00  73.00   66
 38  ω     87.00 112.00   0.50    0.05    --  111.82  30.00-120.00   50
 39  ω     81.00 106.00   0.50    0.05    --  111.82  30.00-150.00   50
 40  ω    -13.00  13.00   0.50    0.05    --   39.45 -34.00 -84.00   52
 41  ω     41.00  94.00   0.50    0.05    --  111.82 -77.00  30.00  106
 42  ω     43.00 100.00   0.50    0.05    --  111.82 -77.00   0.00  114
 43  ω     40.00  99.00   0.50    0.05    --  111.82 -77.00 -60.00  118
 44  ω     38.00  67.00   0.50    0.05    --  111.82 -61.00-150.00   58
 45  ω    118.00 174.00   0.50    0.05    --  111.82 111.00  60.00  112
 46  ω     42.00  67.00   0.50    0.05    --  111.82 -61.00 150.00   50
 47  ω     39.00  68.00   0.50    0.05    --  111.82 -61.00 120.00   58
 48  ω     38.00  68.00   0.50    0.05    --  111.82 -61.00  90.00   60
 49  ω     32.00  64.00   0.50    0.05    --  111.82 -94.00 -60.00   64
 50  ω     54.00 108.00   0.50    0.05    --  111.82-111.00-150.00  108
 51  ω     54.00 100.00   0.50    0.05    --  111.82 -94.00-150.00   92
 52  ω     79.00 105.00   0.50    0.05    --  111.82 -94.00 -60.00   52
 53  ω     37.00 103.00   0.50    0.05    --  111.82-111.00 120.00  132
 54  ω    -87.00 -60.00   0.50    0.05    --  -52.00 -77.00-150.00   54
 55  ω    -44.00 -19.00   0.50    0.05    --  -52.00 -77.00-150.00   50
 56  ω    -88.00 -19.00   0.50    0.05    --  -52.00 -34.00 -84.00  138
 57  ω   -100.00 -24.00   0.50    0.05    --  -52.00 -61.00 150.00  152
 58  ω   -120.00 -23.00   0.50    0.05    --  -52.00 -61.00  90.00  194
 59  ω   -132.00 -89.00   0.50    0.05    --  -52.00 -94.00  60.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0976345000
_diffrn_orient_matrix_UB_12      0.0816525000
_diffrn_orient_matrix_UB_13      0.0098347000
_diffrn_orient_matrix_UB_21      -0.0006710000
_diffrn_orient_matrix_UB_22      -0.0118522000
_diffrn_orient_matrix_UB_23      0.0954715000
_diffrn_orient_matrix_UB_31      0.0461957000
_diffrn_orient_matrix_UB_32      -0.1728187000
_diffrn_orient_matrix_UB_33      -0.0018730000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    0.942
_reflns_Friedel_fraction_max     0.908
_reflns_number_gt                6361
_reflns_number_total             7286
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Flack x determined using 2421 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(8)
_refine_ls_extinction_coef       0.0029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7286
_refine_ls_number_restraints     1038
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0791P)²+0.5964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1367
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-C11 = C9-C11A = C3A-C1 = C3-C1 = C19A-C17 = C19-C17
 1.5 with sigma of 0.01
 C18-C17 = C18A-C17 = C2-C1 = C2A-C1 = C9-C10A = C9-C10
 1.54 with sigma of 0.01
 Br8A-C22A \\sim Br8-C22
 with sigma of 0.02
 Br6A-C6A \\sim Br6-C6
 with sigma of 0.02
 C9-C11 \\sim C9-C11A
 with sigma of 0.02
 Br7-C14 \\sim Br7A-C14A
 with sigma of 0.02
 C20A-C17 \\sim C24A-C17
 with sigma of 0.02
 Br6A-C5A \\sim Br6A-C7A
 with sigma of 0.02
 C9-C12A \\sim C9-C16A
 with sigma of 0.02
 Br7A-C13A \\sim Br7A-C15A
 with sigma of 0.02
 Br8A-C21A \\sim Br8A-C23A
 with sigma of 0.02
 C4A-C1 \\sim C8A-C1
 with sigma of 0.02
3. Restrained planarity
 C1, Br6A, C3A, C4A, C5A, C6A, C7A, C8A
 with sigma of 0.1
 Br7A, C12A, C13A, C14A, C15A, C16A, C9
 with sigma of 0.1
 Br8A, C19A, C24A, C23A, C22A, C21A, C20A, C17
 with sigma of 0.1
 Br6, C1, C3, C4, C5, C6, C7, C8
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Br6 \\sim Br6A \\sim Br8A \\sim C2 \\sim Br7A \\sim C3 \\sim C20A \\sim C4
\\sim C4A \\sim C5 \\sim C12A \\sim C6 \\sim C24A \\sim C7 \\sim C21A \\sim C8
\\sim C5A \\sim Br7 \\sim C3A \\sim C10 \\sim C13A \\sim C11 \\sim C11A \\sim
C12 \\sim C19A \\sim C13 \\sim C18A \\sim C14 \\sim C23A \\sim C15 \\sim C22A
\\sim C16 \\sim C6A \\sim Br8 \\sim C7A \\sim C18 \\sim C8A \\sim C19 \\sim C2A
\\sim C20 \\sim C14A \\sim C21 \\sim C15A \\sim C22 \\sim C16A \\sim C23 \\sim
C10A \\sim C24: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
5. Rigid body (RIGU) restrains
 C9, C11A, C10A, C12A, C16A, C13A, C15A, C14A, Br7A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Br6, C6, C5, C7, C4, C8, C3, C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C17, C19A, C18A, C24A, C20A, C23A, C21A, C22A, Br8A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C17, Br8, C22, C23, C21, C24, C20, C19, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Br7, C14, C13, C15, C12, C16, C11, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C1, C3A, C2A, C4A, C8A, C5A, C7A, C6A, Br6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(H17A)=Sof(Br8A)=Sof(C19A)=Sof(C24A)=Sof(H24A)=Sof(C23A)=Sof(H23A)=
 Sof(C22A)=Sof(C21A)=Sof(H21A)=Sof(C20A)=Sof(H20A)=Sof(C18A)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(Br8)=Sof(H17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(C20)=
 Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=FVAR(1)
 Sof(H1BB)=Sof(Br6A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=1-
 FVAR(2)
 Sof(Br6)=Sof(H1AA)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=Sof(C4)=Sof(H4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=FVAR(2)
 Sof(H9B)=Sof(Br7A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C10A)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=1-FVAR(3)
 Sof(Br7)=Sof(H9A)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(C12)=
 Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=FVAR(3)
7.a Ternary CH refined with riding coordinates:
 C1(H1AA), C1(H1BB), C9(H9A), C9(H9B), C17(H17), C17(H17A)
7.b Me refined with riding coordinates:
 C10A(H10D,H10E,H10F)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15), C16(H16),
 C20(H20), C21(H21), C23(H23), C24(H24), C24A(H24A), C23A(H23A), C21A(H21A),
 C20A(H20A), C4A(H4A), C5A(H5A), C7A(H7A), C8A(H8A), C12A(H12A), C13A(H13A),
 C15A(H15A), C16A(H16A)
7.d Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8), C11(C12,C13,C14,C15,C16), C19(C20,C21,C22,C23,C24),
 C19A(C24A,C23A,C22A,C21A,C20A), C3A(C4A,C5A,C6A,C7A,C8A), C11A(C12A,C13A,C14A,
 C15A,C16A)
7.e Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C2(H2A,H2B,H2C), N2(H2D,H2E,H2F), C10(H10A,H10B,H10C),
 N3(H3A,H3B,H3C), C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F), C2A(H2AA,H2AB,H2AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.73481(7) 0.65966(15) 0.55423(8) 0.0709(3) Uani 1 1 d . . . . .
Br2 Br 0.99896(7) 0.46243(18) 0.58163(8) 0.0762(4) Uani 1 1 d . . . . .
Br3 Br 0.84246(7) 0.47114(15) 0.35688(6) 0.0642(3) Uani 1 1 d . . . . .
Br4 Br 0.77265(7) 0.14674(13) 0.52897(8) 0.0656(3) Uani 1 1 d . . . . .
Mn1 Mn 0.83845(9) 0.43243(18) 0.51176(9) 0.0487(3) Uani 1 1 d . . . . .
Br5 Br 0.47692(8) 0.40894(14) 0.62156(6) 0.0647(3) Uani 1 1 d . . . . .
Br6 Br 0.2657(9) 0.4356(9) 0.0234(4) 0.182(3) Uani 0.794(18) 1 d D U P A 1
N1 N 0.4438(6) 0.5337(14) 0.4292(5) 0.070(2) Uani 1 1 d . . . . .
H1A H 0.468921 0.629756 0.415041 0.084 Uiso 1 1 calc R U . . .
H1B H 0.463048 0.509154 0.481653 0.084 Uiso 1 1 calc R U . . .
H1C H 0.381534 0.542084 0.424347 0.084 Uiso 1 1 calc R U . . .
C1 C 0.4733(5) 0.4007(12) 0.3734(5) 0.055(2) Uani 1 1 d D . . . .
H1AA H 0.457067 0.292992 0.396843 0.066 Uiso 0.794(18) 1 calc R U P A 1
H1BB H 0.445447 0.299405 0.394637 0.066 Uiso 0.206(18) 1 calc R U P A 2
C2 C 0.5794(7) 0.408(3) 0.3688(12) 0.069(5) Uani 0.794(18) 1 d D U P A 1
H2A H 0.596437 0.514663 0.347794 0.104 Uiso 0.794(18) 1 calc R U P A 1
H2B H 0.598461 0.322427 0.332233 0.104 Uiso 0.794(18) 1 calc R U P A 1
H2C H 0.609953 0.391982 0.423449 0.104 Uiso 0.794(18) 1 calc R U P A 1
C3 C 0.4219(6) 0.4184(13) 0.2881(4) 0.065(2) Uani 0.794(18) 1 d DG U P A 1
C4 C 0.4190(8) 0.2796(12) 0.2365(6) 0.081(3) Uani 0.794(18) 1 d G U P A 1
H4 H 0.445520 0.180017 0.255842 0.097 Uiso 0.794(18) 1 calc R U P A 1
C5 C 0.3764(10) 0.2899(14) 0.1560(6) 0.093(4) Uani 0.794(18) 1 d G U P A 1
H5 H 0.374484 0.197051 0.121497 0.112 Uiso 0.794(18) 1 calc R U P A 1
C6 C 0.3368(12) 0.4388(18) 0.1272(5) 0.097(3) Uani 0.794(18) 1 d DG U P A 1
C7 C 0.3397(13) 0.5775(15) 0.1788(7) 0.089(3) Uani 0.794(18) 1 d G U P A 1
H7 H 0.313201 0.677095 0.159446 0.107 Uiso 0.794(18) 1 calc R U P A 1
C8 C 0.3823(10) 0.5673(12) 0.2593(6) 0.076(3) Uani 0.794(18) 1 d G U P A 1
H8 H 0.384236 0.660064 0.293792 0.091 Uiso 0.794(18) 1 calc R U P A 1
Br7 Br 0.0258(15) -0.173(2) 0.0479(11) 0.141(5) Uani 0.53(4) 1 d D U P B 1
N2 N 0.0709(6) 0.3796(12) 0.3710(5) 0.066(2) Uani 1 1 d . . . . .
H2D H 0.009131 0.365690 0.362567 0.080 Uiso 1 1 calc R U . . .
H2E H 0.082851 0.467545 0.403665 0.080 Uiso 1 1 calc R U . . .
H2F H 0.096383 0.289454 0.395541 0.080 Uiso 1 1 calc R U . . .
C9 C 0.1114(7) 0.4064(11) 0.2897(6) 0.066(2) Uani 1 1 d D . . . .
H9A H 0.179767 0.414564 0.298707 0.079 Uiso 0.53(4) 1 calc R U P B 1
H9B H 0.179314 0.397818 0.302472 0.079 Uiso 0.47(4) 1 calc R U P B 2
C10 C 0.073(4) 0.565(4) 0.246(4) 0.088(10) Uani 0.53(4) 1 d D U P B 1
H10A H 0.094187 0.570552 0.190932 0.132 Uiso 0.53(4) 1 calc R U P B 1
H10B H 0.094155 0.660392 0.277361 0.132 Uiso 0.53(4) 1 calc R U P B 1
H10C H 0.005336 0.561646 0.241928 0.132 Uiso 0.53(4) 1 calc R U P B 1
C11 C 0.0862(13) 0.2634(18) 0.2330(10) 0.068(3) Uani 0.53(4) 1 d DG U P B 1
C12 C 0.1542(11) 0.143(2) 0.2223(14) 0.074(4) Uani 0.53(4) 1 d G U P B 1
H12 H 0.212674 0.151528 0.251564 0.088 Uiso 0.53(4) 1 calc R U P B 1
C13 C 0.1347(13) 0.012(2) 0.1680(16) 0.080(4) Uani 0.53(4) 1 d G U P B 1
H13 H 0.180123 -0.068693 0.160847 0.096 Uiso 0.53(4) 1 calc R U P B 1
C14 C 0.0472(14) 0.000(2) 0.1242(11) 0.081(3) Uani 0.53(4) 1 d DG U P B 1
C15 C -0.0208(13) 0.119(2) 0.1349(12) 0.080(3) Uani 0.53(4) 1 d G U P B 1
H15 H -0.079295 0.111455 0.105635 0.096 Uiso 0.53(4) 1 calc R U P B 1
C16 C -0.0013(13) 0.251(2) 0.1892(14) 0.070(3) Uani 0.53(4) 1 d G U P B 1
H16 H -0.046746 0.331679 0.196352 0.084 Uiso 0.53(4) 1 calc R U P B 1
Br8 Br 0.3180(12) -0.1499(9) 0.9699(5) 0.163(4) Uani 0.448(15) 1 d D U P C 1
N3 N 0.2457(6) 0.3690(13) 0.6457(5) 0.071(2) Uani 1 1 d . . . . .
H3A H 0.210990 0.431415 0.609552 0.085 Uiso 1 1 calc R U . . .
H3B H 0.231869 0.262315 0.636776 0.085 Uiso 1 1 calc R U . . .
H3C H 0.306159 0.385812 0.639041 0.085 Uiso 1 1 calc R U . . .
C17 C 0.2258(7) 0.4148(12) 0.7322(6) 0.073(3) Uani 1 1 d D . . . .
H17 H 0.157490 0.420965 0.733087 0.088 Uiso 0.448(15) 1 calc R U P C 1
H17A H 0.158052 0.427547 0.735275 0.088 Uiso 0.552(15) 1 calc R U P C 2
C18 C 0.266(6) 0.581(5) 0.767(3) 0.075(10) Uani 0.448(15) 1 d D U P C 1
H18A H 0.332065 0.584409 0.762373 0.113 Uiso 0.448(15) 1 calc R U P C 1
H18B H 0.253297 0.590987 0.824756 0.113 Uiso 0.448(15) 1 calc R U P C 1
H18C H 0.236257 0.671563 0.736180 0.113 Uiso 0.448(15) 1 calc R U P C 1
C19 C 0.2574(17) 0.287(2) 0.7898(12) 0.075(3) Uani 0.448(15) 1 d DG U P C 1
C20 C 0.3452(14) 0.212(2) 0.7967(12) 0.077(4) Uani 0.448(15) 1 d G U P C 1
H20 H 0.392761 0.251986 0.765914 0.093 Uiso 0.448(15) 1 calc R U P C 1
C21 C 0.3620(14) 0.077(3) 0.8496(13) 0.087(4) Uani 0.448(15) 1 d G U P C 1
H21 H 0.420730 0.026501 0.854203 0.104 Uiso 0.448(15) 1 calc R U P C 1
C22 C 0.2909(18) 0.017(2) 0.8956(13) 0.089(4) Uani 0.448(15) 1 d DG U P C 1
C23 C 0.2031(15) 0.092(3) 0.8886(14) 0.089(4) Uani 0.448(15) 1 d G U P C 1
H23 H 0.155617 0.051312 0.919394 0.106 Uiso 0.448(15) 1 calc R U P C 1
C24 C 0.1864(13) 0.227(3) 0.8357(15) 0.080(4) Uani 0.448(15) 1 d G U P C 1
H24 H 0.127647 0.276797 0.831105 0.096 Uiso 0.448(15) 1 calc R U P C 1
Br8A Br 0.3934(12) -0.1142(12) 0.9879(5) 0.207(4) Uani 0.552(15) 1 d D U P C 2
C19A C 0.2640(11) 0.2785(15) 0.7954(8) 0.074(3) Uani 0.552(15) 1 d DG U P C 2
C24A C 0.2053(10) 0.179(2) 0.8392(11) 0.083(3) Uani 0.552(15) 1 d DG U P C 2
H24A H 0.140636 0.191048 0.830766 0.100 Uiso 0.552(15) 1 calc R U P C 2
C23A C 0.2434(12) 0.062(2) 0.8956(10) 0.090(4) Uani 0.552(15) 1 d DG U P C 2
H23A H 0.204224 -0.004359 0.924963 0.108 Uiso 0.552(15) 1 calc R U P C 2
C22A C 0.3402(12) 0.0444(15) 0.9083(7) 0.098(4) Uani 0.552(15) 1 d DG U P C 2
C21A C 0.3988(10) 0.144(2) 0.8645(10) 0.090(4) Uani 0.552(15) 1 d DG U P C 2
H21A H 0.463503 0.131847 0.872906 0.108 Uiso 0.552(15) 1 calc R U P C 2
C20A C 0.3607(11) 0.2608(19) 0.8080(9) 0.081(4) Uani 0.552(15) 1 d DG U P C 2
H20A H 0.399916 0.327255 0.778710 0.097 Uiso 0.552(15) 1 calc R U P C 2
C18A C 0.274(5) 0.586(4) 0.742(2) 0.080(9) Uani 0.552(15) 1 d D U P C 2
H18D H 0.340386 0.571336 0.750468 0.120 Uiso 0.552(15) 1 calc R U P C 2
H18E H 0.251207 0.643497 0.788326 0.120 Uiso 0.552(15) 1 calc R U P C 2
H18F H 0.259543 0.649975 0.691833 0.120 Uiso 0.552(15) 1 calc R U P C 2
Br6A Br 0.332(3) 0.417(2) 0.0087(8) 0.142(6) Uani 0.206(18) 1 d D U P A 2
C3A C 0.4379(11) 0.407(3) 0.2840(9) 0.074(4) Uani 0.206(18) 1 d DG U P A 2
C4A C 0.451(3) 0.269(3) 0.2341(12) 0.081(4) Uani 0.206(18) 1 d DG U P A 2
H4A H 0.487211 0.180278 0.255053 0.097 Uiso 0.206(18) 1 calc R U P A 2
C5A C 0.410(4) 0.264(4) 0.1528(14) 0.090(4) Uani 0.206(18) 1 d DG U P A 2
H5A H 0.419274 0.172256 0.119408 0.107 Uiso 0.206(18) 1 calc R U P A 2
C6A C 0.356(4) 0.397(5) 0.1214(15) 0.098(4) Uani 0.206(18) 1 d DG U P A 2
C7A C 0.343(5) 0.535(6) 0.1714(17) 0.088(4) Uani 0.206(18) 1 d DG U P A 2
H7A H 0.307149 0.623769 0.150379 0.105 Uiso 0.206(18) 1 calc R U P A 2
C8A C 0.384(4) 0.540(4) 0.2526(13) 0.077(4) Uani 0.206(18) 1 d DG U P A 2
H8A H 0.375086 0.631794 0.286024 0.092 Uiso 0.206(18) 1 calc R U P A 2
C2A C 0.5782(13) 0.384(11) 0.400(4) 0.050(11) Uani 0.206(18) 1 d D U P A 2
H2AA H 0.610744 0.480195 0.381377 0.075 Uiso 0.206(18) 1 calc R U P A 2
H2AB H 0.602410 0.286286 0.374990 0.075 Uiso 0.206(18) 1 calc R U P A 2
H2AC H 0.587183 0.375974 0.459342 0.075 Uiso 0.206(18) 1 calc R U P A 2
Br7A Br 0.0107(12) -0.142(2) 0.0310(11) 0.113(3) Uani 0.47(4) 1 d D U P B 2
C11A C 0.0875(12) 0.2662(19) 0.2301(10) 0.067(3) Uani 0.47(4) 1 d DG U P B 2
C12A C 0.1580(11) 0.174(3) 0.1970(15) 0.074(4) Uani 0.47(4) 1 d DG U P B 2
H12A H 0.220521 0.194909 0.214152 0.089 Uiso 0.47(4) 1 calc R U P B 2
C13A C 0.1351(12) 0.051(3) 0.1382(16) 0.080(4) Uani 0.47(4) 1 d DG U P B 2
H13A H 0.182230 -0.010327 0.116102 0.096 Uiso 0.47(4) 1 calc R U P B 2
C14A C 0.0417(13) 0.0203(18) 0.1126(9) 0.083(3) Uani 0.47(4) 1 d DG U P B 2
C15A C -0.0288(11) 0.112(3) 0.1457(13) 0.078(4) Uani 0.47(4) 1 d DG U P B 2
H15A H -0.091313 0.091579 0.128482 0.093 Uiso 0.47(4) 1 calc R U P B 2
C16A C -0.0059(11) 0.235(3) 0.2044(15) 0.069(4) Uani 0.47(4) 1 d DG U P B 2
H16A H -0.053024 0.296816 0.226532 0.083 Uiso 0.47(4) 1 calc R U P B 2
C10A C 0.095(5) 0.587(3) 0.261(5) 0.079(10) Uani 0.47(4) 1 d D U P B 2
H10D H 0.121344 0.604219 0.208989 0.118 Uiso 0.47(4) 1 calc R U P B 2
H10E H 0.029056 0.609857 0.255409 0.118 Uiso 0.47(4) 1 calc R U P B 2
H10F H 0.124888 0.660984 0.302363 0.118 Uiso 0.47(4) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mn1 2.4835(17) . ?
Br2 Mn1 2.4882(16) . ?
Br3 Mn1 2.5171(18) . ?
Br4 Mn1 2.5076(17) . ?
Br6 C6 1.886(7) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.479(13) . ?
C1 H1AA 0.9800 . ?
C1 H1BB 0.9800 . ?
C1 C2 1.527(11) . ?
C1 C3 1.512(9) . ?
C1 C3A 1.489(13) . ?
C1 C2A 1.533(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 H8 0.9300 . ?
Br7 C14 1.862(13) . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
N2 H2F 0.8900 . ?
N2 C9 1.489(13) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C10 1.538(13) . ?
C9 C11 1.495(11) . ?
C9 C11A 1.503(11) . ?
C9 C10A 1.538(14) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
Br8 C22 1.818(11) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N3 C17 1.489(14) . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 C18 1.544(14) . ?
C17 C19 1.435(11) . ?
C17 C19A 1.565(11) . ?
C17 C18A 1.541(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
Br8A C22A 1.922(10) . ?
C19A C24A 1.3900 . ?
C19A C20A 1.3900 . ?
C24A H24A 0.9300 . ?
C24A C23A 1.3900 . ?
C23A H23A 0.9300 . ?
C23A C22A 1.3900 . ?
C22A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A C20A 1.3900 . ?
C20A H20A 0.9300 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
Br6A C6A 1.83(2) . ?
C3A C4A 1.3900 . ?
C3A C8A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9300 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9300 . ?
C7A C8A 1.3900 . ?
C8A H8A 0.9300 . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
Br7A C14A 1.881(12) . ?
C11A C12A 1.3900 . ?
C11A C16A 1.3900 . ?
C12A H12A 0.9300 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9300 . ?
C13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9300 . ?
C15A C16A 1.3900 . ?
C16A H16A 0.9300 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Mn1 Br2 110.72(7) . . ?
Br1 Mn1 Br3 103.99(6) . . ?
Br1 Mn1 Br4 114.03(6) . . ?
Br2 Mn1 Br3 110.11(6) . . ?
Br2 Mn1 Br4 112.34(7) . . ?
Br4 Mn1 Br3 105.11(6) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
N1 C1 H1AA 108.6 . . ?
N1 C1 H1BB 104.3 . . ?
N1 C1 C2 109.5(11) . . ?
N1 C1 C3 110.0(8) . . ?
N1 C1 C3A 118.1(10) . . ?
N1 C1 C2A 102(4) . . ?
C2 C1 H1AA 108.6 . . ?
C3 C1 H1AA 108.6 . . ?
C3 C1 C2 111.5(8) . . ?
C3A C1 H1BB 104.3 . . ?
C3A C1 C2A 121(3) . . ?
C2A C1 H1BB 104.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C1 117.2(8) . . ?
C4 C3 C8 120.0 . . ?
C8 C3 C1 122.8(8) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 Br6 117.5(7) . . ?
C7 C6 Br6 121.9(7) . . ?
C7 C6 C5 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
H2D N2 H2E 109.5 . . ?
H2D N2 H2F 109.5 . . ?
H2E N2 H2F 109.5 . . ?
C9 N2 H2D 109.5 . . ?
C9 N2 H2E 109.5 . . ?
C9 N2 H2F 109.5 . . ?
N2 C9 H9A 109.4 . . ?
N2 C9 H9B 104.7 . . ?
N2 C9 C10 112(3) . . ?
N2 C9 C11 109.5(10) . . ?
N2 C9 C11A 111.6(10) . . ?
N2 C9 C10A 110(3) . . ?
C10 C9 H9A 109.4 . . ?
C11 C9 H9A 109.4 . . ?
C11 C9 C10 107(2) . . ?
C11A C9 H9B 104.7 . . ?
C11A C9 C10A 120(2) . . ?
C10A C9 H9B 104.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 118.2(12) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 C9 121.8(12) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 Br7 118.7(11) . . ?
C13 C14 C15 120.0 . . ?
C15 C14 Br7 121.2(11) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C17 N3 H3A 109.5 . . ?
C17 N3 H3B 109.5 . . ?
C17 N3 H3C 109.5 . . ?
N3 C17 H17 106.9 . . ?
N3 C17 H17A 109.6 . . ?
N3 C17 C18 118(2) . . ?
N3 C17 C19A 110.6(8) . . ?
N3 C17 C18A 101.4(15) . . ?
C18 C17 H17 106.9 . . ?
C19 C17 N3 110.6(13) . . ?
C19 C17 H17 106.9 . . ?
C19 C17 C18 107(3) . . ?
C19A C17 H17A 109.6 . . ?
C18A C17 H17A 109.6 . . ?
C18A C17 C19A 116(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C17 126.9(16) . . ?
C20 C19 C24 120.0 . . ?
C24 C19 C17 112.8(16) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 Br8 118.7(13) . . ?
C23 C22 Br8 121.1(12) . . ?
C23 C22 C21 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24A C19A C17 122.6(8) . . ?
C24A C19A C20A 120.0 . . ?
C20A C19A C17 117.4(8) . . ?
C19A C24A H24A 120.0 . . ?
C19A C24A C23A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C22A Br8A 120.2(7) . . ?
C23A C22A C21A 120.0 . . ?
C21A C22A Br8A 119.8(7) . . ?
C22A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C4A C3A C1 118.7(10) . . ?
C4A C3A C8A 120.0 . . ?
C8A C3A C1 120.9(10) . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A Br6A 119.0(11) . . ?
C7A C6A Br6A 118.8(11) . . ?
C7A C6A C5A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C3A C8A H8A 120.0 . . ?
C7A C8A C3A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C1 C2A H2AA 109.5 . . ?
C1 C2A H2AB 109.5 . . ?
C1 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C12A C11A C9 120.6(9) . . ?
C12A C11A C16A 120.0 . . ?
C16A C11A C9 119.3(9) . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A Br7A 120.0(8) . . ?
C13A C14A C15A 120.0 . . ?
C15A C14A Br7A 120.0(8) . . ?
C14A C15A H15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C11A C16A H16A 120.0 . . ?
C15A C16A C11A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C9 C10A H10D 109.5 . . ?
C9 C10A H10E 109.5 . . ?
C9 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br6 C6 C7 C8 171.2(12) . . . . ?
N1 C1 C3 C4 -161.1(8) . . . . ?
N1 C1 C3 C8 21.8(10) . . . . ?
N1 C1 C3A C4A -169(2) . . . . ?
N1 C1 C3A C8A 4(3) . . . . ?
C1 C3 C4 C5 -177.2(7) . . . . ?
C1 C3 C8 C7 177.0(7) . . . . ?
C1 C3A C4A C5A 173.3(19) . . . . ?
C1 C3A C8A C7A -173.1(19) . . . . ?
C2 C1 C3 C4 77.3(13) . . . . ?
C2 C1 C3 C8 -99.8(14) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C4 C5 C6 Br6 -171.6(11) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
Br7 C14 C15 C16 -176.8(13) . . . . ?
N2 C9 C11 C12 -102.1(15) . . . . ?
N2 C9 C11 C16 80.1(14) . . . . ?
N2 C9 C11A C12A -121.3(15) . . . . ?
N2 C9 C11A C16A 62.4(15) . . . . ?
C9 C11 C12 C13 -177.8(15) . . . . ?
C9 C11 C16 C15 177.8(15) . . . . ?
C9 C11A C12A C13A -176.3(13) . . . . ?
C9 C11A C16A C15A 176.3(13) . . . . ?
C10 C9 C11 C12 136(3) . . . . ?
C10 C9 C11 C16 -41(3) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C13 C14 Br7 176.8(13) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
Br8 C22 C23 C24 175.2(18) . . . . ?
N3 C17 C19 C20 50(2) . . . . ?
N3 C17 C19 C24 -123.5(12) . . . . ?
N3 C17 C19A C24A -113.1(11) . . . . ?
N3 C17 C19A C20A 68.0(12) . . . . ?
C17 C19 C20 C21 -173(2) . . . . ?
C17 C19 C24 C23 173.9(19) . . . . ?
C17 C19A C24A C23A -178.9(10) . . . . ?
C17 C19A C20A C21A 178.9(9) . . . . ?
C18 C17 C19 C20 -80(3) . . . . ?
C18 C17 C19 C24 107(3) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C20 C21 C22 Br8 -175.4(18) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
Br8A C22A C21A C20A -178.8(8) . . . . ?
C19A C24A C23A C22A 0.0 . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
C24A C23A C22A Br8A 178.8(8) . . . . ?
C24A C23A C22A C21A 0.0 . . . . ?
C23A C22A C21A C20A 0.0 . . . . ?
C22A C21A C20A C19A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
C18A C17 C19A C24A 132(2) . . . . ?
C18A C17 C19A C20A -46(2) . . . . ?
Br6A C6A C7A C8A -163(4) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C3A C8A C7A 0.0 . . . . ?
C4A C5A C6A Br6A 163(4) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
C6A C7A C8A C3A 0.0 . . . . ?
C8A C3A C4A C5A 0.0 . . . . ?
C2A C1 C3A C4A 63(5) . . . . ?
C2A C1 C3A C8A -123(5) . . . . ?
Br7A C14A C15A C16A -178.4(8) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C11A C16A C15A 0.0 . . . . ?
C12A C13A C14A Br7A 178.4(8) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C11A 0.0 . . . . ?
C16A C11A C12A C13A 0.0 . . . . ?
C10A C9 C11A C12A 108(4) . . . . ?
C10A C9 C11A C16A -68(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.148
_oxdiff_exptl_absorpt_empirical_full_min 0.504
